6428986
  DSViewer          3D                             0

 39 40  0  0  0  0  0  0  0  0999 V2000
    4.9800    0.6636    0.5795 C   0  0  3  0  0  0  0  0  0  1
    4.4025    1.4777   -0.5864 C   0  0  2  0  0  0  0  0  0  2
    3.5087    0.4374    1.0006 C   0  0  1  0  0  0  0  0  0  3
    3.2029    1.8091    0.3129 C   0  0  0  0  0  0  0  0  0  4
    3.8766    0.5948   -1.7736 C   0  0  0  0  0  0  0  0  0  5
    5.8275   -0.6148    0.2694 C   0  0  0  0  0  0  0  0  0  6
    2.8333   -0.6108    0.1404 C   0  0  0  0  0  0  0  0  0  7
    5.7074    1.5721    1.5965 C   0  0  0  0  0  0  0  0  0  8
    2.9835   -0.5295   -1.1969 C   0  0  0  0  0  0  0  0  0  9
    7.2185   -0.2433   -0.2734 C   0  0  0  0  0  0  0  0  0 10
    1.9865   -1.6864    0.7548 C   0  0  0  0  0  0  0  0  0 11
    7.9892   -1.5132   -0.4939 C   0  0  0  0  0  0  0  0  0 12
    9.3216   -1.5108   -0.5139 C   0  0  0  0  0  0  0  0  0 13
   10.0634   -2.7977   -0.7294 C   0  0  0  0  0  0  0  0  0 14
   10.0871   -0.2335   -0.2975 C   0  0  0  0  0  0  0  0  0 15
    5.0097    2.3478   -0.8715 H   0  0  0  0  0  0  0  0  0 16
    3.3269    0.3962    2.0845 H   0  0  0  0  0  0  0  0  0 17
    3.3291    2.6848    0.9495 H   0  0  0  0  0  0  0  0  0 18
    2.2422    1.8668   -0.1989 H   0  0  0  0  0  0  0  0  0 19
    3.2943    1.2108   -2.4589 H   0  0  0  0  0  0  0  0  0 20
    4.7204    0.1561   -2.3062 H   0  0  0  0  0  0  0  0  0 21
    5.9465   -1.1930    1.1857 H   0  0  0  0  0  0  0  0  0 22
    5.3047   -1.2157   -0.4747 H   0  0  0  0  0  0  0  0  0 23
    6.1043    0.9637    2.4091 H   0  0  0  0  0  0  0  0  0 24
    5.0053    2.3022    1.9993 H   0  0  0  0  0  0  0  0  0 25
    6.5263    2.0921    1.0993 H   0  0  0  0  0  0  0  0  0 26
    2.4867   -1.2401   -1.8574 H   0  0  0  0  0  0  0  0  0 27
    7.1154    0.2943   -1.2160 H   0  0  0  0  0  0  0  0  0 28
    7.7407    0.3847    0.4484 H   0  0  0  0  0  0  0  0  0 29
    1.5953   -2.3340   -0.0298 H   0  0  0  0  0  0  0  0  0 30
    1.1574   -1.2316    1.2969 H   0  0  0  0  0  0  0  0  0 31
    2.5910   -2.2760    1.4441 H   0  0  0  0  0  0  0  0  0 32
    7.4512   -2.4500   -0.6397 H   0  0  0  0  0  0  0  0  0 33
   11.1363   -2.6061   -0.7154 H   0  0  0  0  0  0  0  0  0 34
    9.7832   -3.2222   -1.6935 H   0  0  0  0  0  0  0  0  0 35
    9.8101   -3.5009    0.0641 H   0  0  0  0  0  0  0  0  0 36
   11.1566   -0.4369   -0.3502 H   0  0  0  0  0  0  0  0  0 37
    9.8434    0.1750    0.6833 H   0  0  0  0  0  0  0  0  0 38
    9.8165    0.4879   -1.0685 H   0  0  0  0  0  0  0  0  0 39
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  6  1  0  0  0
  1  8  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2 16  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3 17  1  0  0  0
  4 18  1  0  0  0
  4 19  1  0  0  0
  5  9  1  0  0  0
  5 20  1  0  0  0
  5 21  1  0  0  0
  6 10  1  0  0  0
  6 22  1  0  0  0
  6 23  1  0  0  0
  7  9  2  0  0  0
  7 11  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  9 27  1  0  0  0
 10 12  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 13  2  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6428986

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
304

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAABgAAAAAAAgQAAAAAAAAAAAAAAAGAAAAAAADwCAAAACAAAAAACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAAgAAIAAMAgMAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,5S)-4,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-3-ene

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,5S)-4,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-3-ene

> <PUBCHEM_IUPAC_NAME>
(1S,5S)-4,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-3-ene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,5S)-4,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-3-ene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,5S)-4,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-3-ene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YMBFCQPIMVLNIU-ZYOSVBKOSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
204.188

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24

> <PUBCHEM_MOLECULAR_WEIGHT>
204.351

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC2CC1C2(C)CCC=C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC[C@H]2C[C@@H]1C2(C)CCC=C(C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.188

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  6  3
2  16  6
3  17  5

$$$$
